Browse entries in the PDBbind-CN Database

Display Options: Structure:  




Goto PDB code:

3D presentation of molecule is powered by 3Dmol, which supports all modern browsers and mobile devices via WebGL.

           
Hold mouse button: left to rotate,middle to shift,right to zoom

Related entries of code: 3kjq
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1f9eRCSB PDB    PDBbind89aa, >1F9E_2|Chains... at 100%
1i4eRCSB PDB    PDBbind258aa, >1I4E_2|Chain... at 99%
1qtnRCSB PDB    PDBbind95aa, >1QTN_2|Chain... at 100%
3kjnRCSB PDB    PDBbind95aa, >3KJN_2|Chain... at 100%
4jj7RCSB PDB    PDBbind275aa, >4JJ7_1|Chain... *
4ps1RCSB PDB    PDBbind275aa, >4PS1_1|Chains... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID3kjq
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameCaspase-8
Ligand NameB94
EC.Number E.C.3.4.22.61
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)Ki=1.32uM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Biochim.Biophys.Acta Vol. 1804: pp. 1817-1831
Ligand Properties
Formula C17H22N4O8
Molecular Weight 410.379
Exact Mass 410.144
No. of atoms 51
No. of bonds 52
Polar Surface Area 169.7
LOGP Value 1.70      (Computed with XLOGP3)
-0.71      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 12
No. of Rings: 2
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): Q14790  
Entrez Gene IDNCBI Entrez Gene ID: 841  
ASDInformation of known allosteric effects of PDB entries

 
This site has been visited times since Nov 2007.


Copyright ©2007-2024    涓婃捣鐩堣禌鎬濅俊鎭鎶鏈夐檺鍏徃    缃戠珯澶囨鍙凤細娌狪CP澶2021015625鍙-3    娌叕缃戝畨澶囷細姝e湪鐢宠涓


Technical Support锛堟妧鏈敮鎸侊級: yingsaisi@foxmail.com